MMsINC Database Search


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MMsINC code: MMs01972227

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

o1cccc1C(Oc1ccc(cc1OC)C(=O)C)=O

InChI:

InChI=1/C14H12O5/c1-9(15)10-5-6-11(13(8-10)17-2)19-14(16)12-4-3-7-18-12/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.255 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -3.61316	SlogP: 2.71	Reactive groups: 0

Topological Properties
Globularity: 0.0465811	Sterimol/B1: 2.72942	Sterimol/B2: 3.3869	Sterimol/B3: 3.39987
Sterimol/B4: 6.76839	Sterimol/L: 15.8169

Surface and Volume Properties
Accessible surface: 493.75	Positive charged surface: 279.13	Negative charged surface: 214.62	Volume: 238.75
Hydrophobic surface: 401.355	Hydrophilic surface: 92.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.